First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium

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Title: First-principles calculation of the elastic dipole tensor of a point defect: Application to hydrogen in α-zirconium
Author(s): Sutton, AP
Nazarov, R
Majevadia, JS
Patel, M
Wenman, MR
Balint, DS
Neugebauer, J
Item Type: Journal Article
Abstract: The elastic dipole tensor is a fundamental quantity relating the elastic field and atomic structure of a point defect. We review three methods in the literature to calculate the dipole tensor and apply them to hydrogen in α -zirconium using density functional theory (DFT). The results are compared with the dipole tensor deduced from earlier experimental measurements of the λ tensor for hydrogen in α -zirconium. There are significant errors with all three methods. We show that calculation of the λ tensor, in combination with experimentally measured elastic constants and lattice parameters, yields dipole tensor components that differ from experimental values by only 10%–20%. There is evidence to suggest that current state-of-the-art DFT calculations underestimate bonding between hydrogen and α -zirconium.
Publication Date: 21-Dec-2016
Date of Acceptance: 28-Nov-2016
URI: http://hdl.handle.net/10044/1/43482
DOI: https://dx.doi.org/10.1103/PhysRevB.94.241112
ISSN: 1550-235X
Publisher: American Physical Society
Journal / Book Title: Physical Review B
Volume: 94
Sponsor/Funder: Engineering and Physical Sciences Research Council
Funder's Grant Number: EP/L015579/1
Copyright Statement: © 2016 American Physical Society
Keywords: Fluids & Plasmas
02 Physical Sciences
03 Chemical Sciences
Publication Status: Published
Article Number: 241112
Appears in Collections:Condensed Matter Theory
Materials
Physics
Faculty of Natural Sciences



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